3-[2-(2,3,6-trimethylphenoxy)ethoxy]benzoic acid

C18H20O4 — CID 20991592

IUPAC3-[2-(2,3,6-trimethylphenoxy)ethoxy]benzoic acid
SMILESCc1ccc(C)c(OCCOc2cccc(C(=O)O)c2)c1C
InChIInChI=1S/C18H20O4/c1-12-7-8-13(2)17(14(12)3)22-10-9-21-16-6-4-5-15(11-16)18(19)20/h4-8,11H,9-10H2,1-3H3,(H,19,20)
InChIKeyHCKNHDMTLKWIOQ-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.77
Rot. Bonds6

About 3-[2-(2,3,6-trimethylphenoxy)ethoxy]benzoic acid

3-[2-(2,3,6-trimethylphenoxy)ethoxy]benzoic acid (PubChem CID 20991592) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-[2-(2,3,6-trimethylphenoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(2,3,6-trimethylphenoxy)ethoxy]benzoic acid
PubChem CID20991592
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name3-[2-(2,3,6-trimethylphenoxy)ethoxy]benzoic acid
SMILESCc1ccc(C)c(OCCOc2cccc(C(=O)O)c2)c1C
InChIInChI=1S/C18H20O4/c1-12-7-8-13(2)17(14(12)3)22-10-9-21-16-6-4-5-15(11-16)18(19)20/h4-8,11H,9-10H2,1-3H3,(H,19,20)
InChIKeyHCKNHDMTLKWIOQ-UHFFFAOYSA-N
XLogP3.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]benzoic acid
CID 22681269
2-cyano-N-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]acetamide
CID 20993463
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
3-[2-(1-methoxyethoxy)ethoxy]benzoic acid
CID 18784841
3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid
CID 103239501
3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid
CID 108880080
3-(2-acetylsulfanylethoxy)benzoic acid
CID 86044923
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3,6-trimethylphenoxy)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(2,3,6-trimethylphenoxy)ethoxy]benzoic acid (CID 20991592) is 3-[2-(2,3,6-trimethylphenoxy)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(2,3,6-trimethylphenoxy)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(2,3,6-trimethylphenoxy)ethoxy]benzoic acid is Cc1ccc(C)c(OCCOc2cccc(C(=O)O)c2)c1C.
What is the InChIKey of 3-[2-(2,3,6-trimethylphenoxy)ethoxy]benzoic acid?
The InChIKey is HCKNHDMTLKWIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-12-7-8-13(2)17(14(12)3)22-10-9-21-16-6-4-5-15(11-16)18(19)20/h4-8,11H,9-10H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-(2,3,6-trimethylphenoxy)ethoxy]benzoic acid?
3-[2-(2,3,6-trimethylphenoxy)ethoxy]benzoic acid has a molecular weight of 300.35 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3,6-trimethylphenoxy)ethoxy]benzoic acid is sourced from PubChem (CID 20991592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).